GENERAL INFO

Title: 000075637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 O 2 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.424789735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7053 4.7793 2.7854 6.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7822 -82.3959 -69.4807 6.6804 8.0395 -0.2886

JOB |

Energies

Energy Value Units
SCF Done: -802.424801494 Eh
Zero-point correction 0.170709 Eh
Thermal correction to Energy 0.182507 Eh
Thermal correction to Enthalpy 0.183451 Eh
Thermal correction to Gibbs Free Energy 0.130803 Eh
Sum of electronic and zero-point Energies -802.254092 Eh
Sum of electronic and thermal Energies -802.242295 Eh
Sum of electronic and thermal Enthalpies -802.241351 Eh
Sum of electronic and thermal Free Energies -802.293998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1855 -5.5552 -1.5099 6.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1234 -82.0684 -70.3433 -5.7414 -5.7840 2.5988

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